REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1nsp_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIXGSD SVESANREIA LWFKPEELLT EVKPNPNLYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.065 176.094 -0.048 0.000 1.182 6 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 6 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 7 N N 0.489 119.116 118.700 -0.121 0.000 2.370 7 N HA 0.129 4.872 4.740 0.006 0.000 0.198 7 N C 0.859 176.299 175.510 -0.117 0.000 1.156 7 N CA 0.059 52.981 53.050 -0.213 0.000 0.839 7 N CB 0.197 38.340 38.487 -0.574 0.000 0.989 7 N HN 0.238 nan 8.380 nan 0.000 0.468 8 K N 0.988 121.349 120.400 -0.065 0.000 2.387 8 K HA 0.107 4.431 4.320 0.006 0.000 0.203 8 K C -0.111 176.476 176.600 -0.021 0.000 1.030 8 K CA -0.015 56.249 56.287 -0.038 0.000 1.099 8 K CB 0.410 32.886 32.500 -0.040 0.000 0.863 8 K HN 0.319 nan 8.250 nan 0.000 0.529 9 E N 1.319 121.511 120.200 -0.014 0.000 2.413 9 E HA 0.019 4.373 4.350 0.006 0.000 0.263 9 E C -0.685 175.896 176.600 -0.031 0.000 1.015 9 E CA 0.277 56.668 56.400 -0.016 0.000 0.916 9 E CB 0.607 30.302 29.700 -0.007 0.000 0.947 9 E HN 0.009 nan 8.360 nan 0.000 0.440 10 R N 1.876 122.352 120.500 -0.039 0.000 2.744 10 R HA 0.439 4.782 4.340 0.006 0.000 0.279 10 R C -0.911 175.357 176.300 -0.054 0.000 0.977 10 R CA -0.749 55.318 56.100 -0.054 0.000 0.906 10 R CB 2.365 32.637 30.300 -0.048 0.000 1.197 10 R HN 0.424 nan 8.270 nan 0.000 0.463 11 T N 1.008 115.518 114.554 -0.073 0.000 2.906 11 T HA 0.507 4.860 4.350 0.006 0.000 0.295 11 T C -1.730 172.965 174.700 -0.008 0.000 1.061 11 T CA -0.562 61.509 62.100 -0.048 0.000 1.000 11 T CB 0.925 69.717 68.868 -0.127 0.000 1.103 11 T HN 0.360 nan 8.240 nan 0.000 0.486 12 F N 4.630 124.525 119.950 -0.092 0.000 2.415 12 F HA 0.745 5.275 4.527 0.005 0.000 0.348 12 F C -1.405 174.320 175.800 -0.126 0.000 1.119 12 F CA -0.921 57.018 58.000 -0.101 0.000 1.069 12 F CB 0.544 39.499 39.000 -0.073 0.000 1.124 12 F HN 0.376 nan 8.300 nan 0.000 0.472 13 L N 5.860 126.461 121.223 -1.037 0.000 2.362 13 L HA 0.848 5.192 4.340 0.006 0.000 0.271 13 L C -0.835 175.387 176.870 -1.080 0.000 1.002 13 L CA -1.205 53.156 54.840 -0.797 0.000 0.818 13 L CB 1.956 43.754 42.059 -0.435 0.000 1.298 13 L HN 0.763 nan 8.230 nan 0.000 0.420 14 A N 2.396 124.791 122.820 -0.708 0.000 2.381 14 A HA 0.669 4.993 4.320 0.006 0.000 0.299 14 A C -0.877 176.567 177.584 -0.233 0.000 1.049 14 A CA -0.466 51.238 52.037 -0.555 0.000 0.715 14 A CB 1.641 20.268 19.000 -0.623 0.000 1.222 14 A HN 0.356 nan 8.150 nan 0.000 0.428 15 V N 4.446 124.270 119.914 -0.149 0.000 2.387 15 V HA 0.108 4.232 4.120 0.006 0.000 0.260 15 V C 0.643 176.715 176.094 -0.036 0.000 1.054 15 V CA -0.133 62.137 62.300 -0.050 0.000 0.967 15 V CB 0.170 31.980 31.823 -0.022 0.000 1.036 15 V HN 0.898 nan 8.190 nan 0.000 0.481 16 K N 5.696 126.103 120.400 0.011 0.000 2.156 16 K HA 0.152 4.476 4.320 0.006 0.000 0.242 16 K C -1.479 175.114 176.600 -0.012 0.000 1.033 16 K CA -1.205 55.094 56.287 0.020 0.000 0.878 16 K CB 0.180 32.766 32.500 0.143 0.000 1.057 16 K HN 0.247 nan 8.250 nan 0.000 0.505 17 P HA -0.236 nan 4.420 nan 0.000 0.216 17 P C 0.554 177.882 177.300 0.046 0.000 1.150 17 P CA 1.520 64.534 63.100 -0.143 0.000 0.843 17 P CB 0.054 31.495 31.700 -0.432 0.000 0.787 18 D N -1.126 119.421 120.400 0.245 0.000 2.144 18 D HA -0.103 4.541 4.640 0.006 0.000 0.200 18 D C 2.208 178.577 176.300 0.114 0.000 0.978 18 D CA 1.727 55.875 54.000 0.247 0.000 0.833 18 D CB -1.554 39.438 40.800 0.321 0.000 0.961 18 D HN 0.155 nan 8.370 nan 0.000 0.470 19 G N 0.839 109.695 108.800 0.093 0.000 2.402 19 G HA2 -0.146 3.818 3.960 0.006 0.000 0.216 19 G HA3 -0.146 3.818 3.960 0.006 0.000 0.216 19 G C 1.914 176.814 174.900 -0.000 0.000 1.162 19 G CA 1.007 46.127 45.100 0.032 0.000 0.777 19 G HN 0.293 nan 8.290 nan 0.000 0.539 20 V N 1.514 121.432 119.914 0.007 0.000 2.307 20 V HA -0.085 4.038 4.120 0.006 0.000 0.245 20 V C 3.313 179.405 176.094 -0.003 0.000 1.045 20 V CA 1.958 64.254 62.300 -0.006 0.000 1.024 20 V CB -0.808 31.010 31.823 -0.010 0.000 0.651 20 V HN 0.447 nan 8.190 nan 0.000 0.449 21 A N -0.019 122.809 122.820 0.013 0.000 1.972 21 A HA -0.187 4.137 4.320 0.006 0.000 0.219 21 A C 2.231 179.819 177.584 0.008 0.000 1.169 21 A CA 1.454 53.501 52.037 0.017 0.000 0.635 21 A CB -0.451 18.573 19.000 0.041 0.000 0.810 21 A HN 0.540 nan 8.150 nan 0.000 0.446 22 R N -0.997 119.504 120.500 0.001 0.000 2.319 22 R HA 0.215 4.558 4.340 0.006 0.000 0.204 22 R C 0.972 177.237 176.300 -0.057 0.000 0.954 22 R CA 0.419 56.506 56.100 -0.021 0.000 1.066 22 R CB -0.210 30.078 30.300 -0.020 0.000 0.991 22 R HN 0.620 nan 8.270 nan 0.000 0.486 23 G N 1.402 110.171 108.800 -0.051 0.000 2.272 23 G HA2 -0.248 3.715 3.960 0.006 0.000 0.280 23 G HA3 -0.248 3.715 3.960 0.006 0.000 0.280 23 G C 0.289 175.123 174.900 -0.110 0.000 1.067 23 G CA -0.068 44.994 45.100 -0.063 0.000 0.902 23 G HN 0.346 nan 8.290 nan 0.000 0.500 24 L N -0.625 120.521 121.223 -0.129 0.000 2.808 24 L HA 0.174 4.517 4.340 0.006 0.000 0.246 24 L C 2.448 179.252 176.870 -0.111 0.000 1.153 24 L CA -0.210 54.508 54.840 -0.204 0.000 0.956 24 L CB 0.420 42.300 42.059 -0.299 0.000 1.270 24 L HN 0.212 nan 8.230 nan 0.000 0.528 25 V N 0.669 120.551 119.914 -0.054 0.000 2.261 25 V HA -0.223 3.901 4.120 0.006 0.000 0.246 25 V C 2.577 178.681 176.094 0.016 0.000 1.047 25 V CA 2.419 64.715 62.300 -0.008 0.000 1.015 25 V CB -1.002 30.821 31.823 -0.000 0.000 0.642 25 V HN 0.585 nan 8.190 nan 0.000 0.446 26 G N -0.363 108.438 108.800 0.002 0.000 2.402 26 G HA2 -0.299 3.664 3.960 0.006 0.000 0.216 26 G HA3 -0.299 3.664 3.960 0.006 0.000 0.216 26 G C 1.491 176.403 174.900 0.020 0.000 1.162 26 G CA 1.028 46.140 45.100 0.020 0.000 0.777 26 G HN 0.572 nan 8.290 nan 0.000 0.539 27 E N 0.673 120.860 120.200 -0.021 0.000 2.085 27 E HA -0.107 4.246 4.350 0.006 0.000 0.194 27 E C 2.332 178.944 176.600 0.021 0.000 0.994 27 E CA 1.015 57.404 56.400 -0.019 0.000 0.801 27 E CB -0.394 29.238 29.700 -0.114 0.000 0.743 27 E HN 0.504 nan 8.360 nan 0.000 0.453 28 I N 0.224 120.813 120.570 0.033 0.000 2.202 28 I HA -0.224 3.949 4.170 0.006 0.000 0.242 28 I C 2.337 178.563 176.117 0.182 0.000 1.091 28 I CA 1.013 62.374 61.300 0.102 0.000 1.368 28 I CB -0.236 37.841 38.000 0.128 0.000 1.058 28 I HN 0.185 nan 8.210 nan 0.000 0.410 29 I N 0.802 121.494 120.570 0.205 0.000 2.208 29 I HA -0.308 3.866 4.170 0.006 0.000 0.245 29 I C 2.803 179.048 176.117 0.215 0.000 1.097 29 I CA 1.371 62.854 61.300 0.304 0.000 1.363 29 I CB -0.572 37.579 38.000 0.252 0.000 1.051 29 I HN 0.199 nan 8.210 nan 0.000 0.413 30 A N 0.876 123.761 122.820 0.108 0.000 1.940 30 A HA -0.221 4.102 4.320 0.006 0.000 0.219 30 A C 2.392 179.970 177.584 -0.011 0.000 1.176 30 A CA 1.530 53.600 52.037 0.057 0.000 0.631 30 A CB -0.588 18.431 19.000 0.032 0.000 0.814 30 A HN 0.331 nan 8.150 nan 0.000 0.446 31 R N -1.995 118.454 120.500 -0.086 0.000 2.096 31 R HA -0.156 4.188 4.340 0.006 0.000 0.235 31 R C 1.920 177.999 176.300 -0.368 0.000 1.127 31 R CA 1.845 57.797 56.100 -0.247 0.000 0.968 31 R CB -0.415 29.666 30.300 -0.364 0.000 0.861 31 R HN 0.684 nan 8.270 nan 0.000 0.440 32 Y N 0.539 120.752 120.300 -0.146 0.000 2.286 32 Y HA -0.069 4.485 4.550 0.005 0.000 0.293 32 Y C 2.091 177.896 175.900 -0.159 0.000 1.124 32 Y CA 0.928 58.852 58.100 -0.294 0.000 1.178 32 Y CB -0.058 37.822 38.460 -0.967 0.000 1.010 32 Y HN 0.087 nan 8.280 nan 0.000 0.536 33 E N 0.218 120.485 120.200 0.111 0.000 2.106 33 E HA -0.172 4.181 4.350 0.006 0.000 0.192 33 E C 1.952 178.562 176.600 0.018 0.000 0.984 33 E CA 1.024 57.513 56.400 0.148 0.000 0.806 33 E CB -0.084 29.717 29.700 0.168 0.000 0.750 33 E HN 0.435 nan 8.360 nan 0.000 0.458 34 K N 0.812 121.188 120.400 -0.039 0.000 2.097 34 K HA -0.163 4.161 4.320 0.006 0.000 0.206 34 K C 2.110 178.623 176.600 -0.145 0.000 1.049 34 K CA 0.982 57.221 56.287 -0.080 0.000 0.933 34 K CB -0.057 32.392 32.500 -0.085 0.000 0.717 34 K HN -0.137 nan 8.250 nan 0.000 0.442 35 K N -0.019 120.255 120.400 -0.211 0.000 2.211 35 K HA -0.123 4.200 4.320 0.006 0.000 0.203 35 K C 1.076 177.408 176.600 -0.448 0.000 1.050 35 K CA 1.652 57.729 56.287 -0.351 0.000 0.945 35 K CB 0.030 32.264 32.500 -0.443 0.000 0.732 35 K HN 0.328 nan 8.250 nan 0.000 0.451 36 G N -1.928 106.681 108.800 -0.318 0.000 2.192 36 G HA2 -0.173 3.791 3.960 0.006 0.000 0.193 36 G HA3 -0.173 3.791 3.960 0.006 0.000 0.193 36 G C -0.159 174.688 174.900 -0.088 0.000 0.999 36 G CA -0.163 44.794 45.100 -0.238 0.000 0.659 36 G HN 0.109 nan 8.290 nan 0.000 0.503 37 F N 0.899 120.917 119.950 0.113 0.000 2.450 37 F HA 0.549 5.080 4.527 0.006 0.000 0.339 37 F C 0.986 177.000 175.800 0.357 0.000 1.146 37 F CA -0.870 57.263 58.000 0.221 0.000 1.267 37 F CB 1.216 40.303 39.000 0.145 0.000 1.178 37 F HN -0.045 nan 8.300 nan 0.000 0.585 38 V N 4.394 124.645 119.914 0.561 0.000 2.398 38 V HA 0.221 4.344 4.120 0.006 0.000 0.286 38 V C -0.301 175.872 176.094 0.132 0.000 1.026 38 V CA -0.959 61.537 62.300 0.326 0.000 0.868 38 V CB 1.514 33.453 31.823 0.194 0.000 0.982 38 V HN 0.510 nan 8.190 nan 0.000 0.443 39 L N 5.541 126.706 121.223 -0.096 0.000 2.433 39 L HA 0.205 4.549 4.340 0.006 0.000 0.275 39 L C 0.749 177.427 176.870 -0.320 0.000 1.128 39 L CA 0.968 55.472 54.840 -0.560 0.000 0.875 39 L CB 1.124 42.916 42.059 -0.444 0.000 1.171 39 L HN 0.508 nan 8.230 nan 0.000 0.463 40 V N 4.170 123.857 119.914 -0.380 0.000 3.523 40 V HA 0.457 4.581 4.120 0.006 0.000 0.255 40 V C 0.867 176.774 176.094 -0.313 0.000 1.226 40 V CA 0.719 62.860 62.300 -0.265 0.000 1.092 40 V CB 0.385 32.079 31.823 -0.215 0.000 0.817 40 V HN 0.883 nan 8.190 nan 0.000 0.458 41 G N -0.024 108.518 108.800 -0.429 0.000 2.733 41 G HA2 0.626 4.589 3.960 0.006 0.000 0.297 41 G HA3 0.626 4.589 3.960 0.006 0.000 0.297 41 G C -2.235 172.527 174.900 -0.230 0.000 1.422 41 G CA -0.388 44.431 45.100 -0.468 0.000 0.942 41 G HN 0.047 nan 8.290 nan 0.000 0.510 42 L N 0.948 122.242 121.223 0.120 0.000 2.666 42 L HA 0.805 5.148 4.340 0.006 0.000 0.259 42 L C -1.175 175.824 176.870 0.214 0.000 0.919 42 L CA -0.577 54.361 54.840 0.163 0.000 0.927 42 L CB 1.912 43.970 42.059 -0.001 0.000 1.423 42 L HN 0.935 nan 8.230 nan 0.000 0.426 43 K N 3.408 123.914 120.400 0.177 0.000 2.622 43 K HA 0.403 4.727 4.320 0.006 0.000 0.273 43 K C -2.013 174.614 176.600 0.046 0.000 0.957 43 K CA -0.907 55.431 56.287 0.085 0.000 0.861 43 K CB 1.583 34.116 32.500 0.054 0.000 1.405 43 K HN 0.652 nan 8.250 nan 0.000 0.406 44 Q N 3.122 122.939 119.800 0.028 0.000 2.230 44 Q HA 0.653 4.997 4.340 0.006 0.000 0.253 44 Q C -1.044 174.964 176.000 0.013 0.000 0.919 44 Q CA -0.807 55.008 55.803 0.020 0.000 0.908 44 Q CB 0.994 29.740 28.738 0.013 0.000 1.245 44 Q HN 0.655 nan 8.270 nan 0.000 0.437 45 L N -0.368 120.869 121.223 0.024 0.000 2.671 45 L HA 0.693 5.036 4.340 0.006 0.000 0.259 45 L C -1.602 175.276 176.870 0.013 0.000 1.021 45 L CA -1.212 53.635 54.840 0.011 0.000 0.871 45 L CB 1.654 43.714 42.059 0.003 0.000 1.472 45 L HN 0.304 nan 8.230 nan 0.000 0.410 46 V N 1.474 121.378 119.914 -0.016 0.000 2.313 46 V HA 0.460 4.584 4.120 0.006 0.000 0.278 46 V C -2.086 173.977 176.094 -0.053 0.000 1.017 46 V CA -1.315 60.968 62.300 -0.029 0.000 0.823 46 V CB 0.967 32.768 31.823 -0.036 0.000 1.010 46 V HN 0.679 nan 8.190 nan 0.000 0.443 47 P HA 0.187 nan 4.420 nan 0.000 0.268 47 P C 0.279 177.502 177.300 -0.129 0.000 1.205 47 P CA 0.095 63.109 63.100 -0.143 0.000 0.771 47 P CB 0.341 31.967 31.700 -0.124 0.000 0.858 48 T N -0.952 113.505 114.554 -0.162 0.000 2.816 48 T HA 0.207 4.560 4.350 0.006 0.000 0.282 48 T C 1.209 175.845 174.700 -0.106 0.000 0.993 48 T CA -0.672 61.358 62.100 -0.116 0.000 0.994 48 T CB 0.989 69.786 68.868 -0.117 0.000 1.025 48 T HN 0.329 nan 8.240 nan 0.000 0.529 49 K N 0.277 120.636 120.400 -0.068 0.000 2.063 49 K HA -0.180 4.144 4.320 0.006 0.000 0.208 49 K C 1.475 178.051 176.600 -0.039 0.000 1.048 49 K CA 1.916 58.177 56.287 -0.044 0.000 0.928 49 K CB -0.307 32.179 32.500 -0.024 0.000 0.713 49 K HN 0.633 nan 8.250 nan 0.000 0.442 50 D N 0.926 121.293 120.400 -0.055 0.000 2.117 50 D HA -0.182 4.462 4.640 0.006 0.000 0.197 50 D C 1.931 178.177 176.300 -0.090 0.000 0.987 50 D CA 0.917 54.886 54.000 -0.052 0.000 0.829 50 D CB -0.250 40.513 40.800 -0.062 0.000 0.961 50 D HN 0.214 nan 8.370 nan 0.000 0.460 51 L N 0.986 122.100 121.223 -0.182 0.000 2.093 51 L HA 0.008 4.351 4.340 0.006 0.000 0.208 51 L C 2.130 178.852 176.870 -0.247 0.000 1.085 51 L CA 1.621 56.266 54.840 -0.325 0.000 0.755 51 L CB -0.777 40.952 42.059 -0.551 0.000 0.904 51 L HN -0.042 nan 8.230 nan 0.000 0.435 52 A N -0.284 122.449 122.820 -0.144 0.000 1.865 52 A HA -0.239 4.085 4.320 0.006 0.000 0.217 52 A C 2.147 179.827 177.584 0.160 0.000 1.191 52 A CA 1.928 53.980 52.037 0.024 0.000 0.623 52 A CB -0.787 18.232 19.000 0.032 0.000 0.826 52 A HN 0.626 nan 8.150 nan 0.000 0.444 53 E N -0.496 119.781 120.200 0.128 0.000 2.160 53 E HA -0.152 4.201 4.350 0.006 0.000 0.195 53 E C 2.218 178.999 176.600 0.302 0.000 0.991 53 E CA 1.186 57.765 56.400 0.299 0.000 0.810 53 E CB -0.180 29.689 29.700 0.281 0.000 0.742 53 E HN 0.604 nan 8.360 nan 0.000 0.466 54 S N 0.110 115.892 115.700 0.136 0.000 2.371 54 S HA -0.196 4.277 4.470 0.006 0.000 0.224 54 S C 1.992 176.652 174.600 0.100 0.000 1.029 54 S CA 1.269 59.516 58.200 0.078 0.000 0.978 54 S CB -0.185 63.003 63.200 -0.020 0.000 0.833 54 S HN 0.395 nan 8.310 nan 0.000 0.466 55 H N -0.568 118.510 119.070 0.012 0.000 2.352 55 H HA -0.042 4.517 4.556 0.005 0.000 0.299 55 H C 0.733 176.077 175.328 0.026 0.000 1.097 55 H CA 2.177 58.230 56.048 0.008 0.000 1.311 55 H CB -0.219 29.546 29.762 0.006 0.000 1.377 55 H HN 0.529 nan 8.280 nan 0.000 0.504 56 Y N -0.466 119.990 120.300 0.261 0.000 2.571 56 Y HA 0.401 4.956 4.550 0.008 0.000 0.275 56 Y C 2.035 178.168 175.900 0.389 0.000 1.179 56 Y CA 0.201 58.505 58.100 0.340 0.000 1.242 56 Y CB -0.271 38.425 38.460 0.393 0.000 1.126 56 Y HN 0.360 nan 8.280 nan 0.000 0.524 57 A N 0.872 123.891 122.820 0.331 0.000 1.958 57 A HA -0.329 3.995 4.320 0.006 0.000 0.221 57 A C 2.182 179.745 177.584 -0.035 0.000 1.178 57 A CA 2.270 54.380 52.037 0.121 0.000 0.642 57 A CB -0.573 18.451 19.000 0.041 0.000 0.816 57 A HN 0.677 nan 8.150 nan 0.000 0.453 58 E N -1.244 118.913 120.200 -0.072 0.000 2.273 58 E HA -0.248 4.106 4.350 0.006 0.000 0.198 58 E C 1.010 177.396 176.600 -0.355 0.000 1.002 58 E CA 1.479 57.741 56.400 -0.231 0.000 0.828 58 E CB -0.502 29.016 29.700 -0.304 0.000 0.747 58 E HN 0.812 nan 8.360 nan 0.000 0.491 59 H N 0.831 119.932 119.070 0.052 0.000 2.594 59 H HA 0.135 4.695 4.556 0.006 0.000 0.279 59 H C 1.384 176.500 175.328 -0.354 0.000 1.042 59 H CA 0.767 56.780 56.048 -0.057 0.000 1.177 59 H CB 0.401 30.134 29.762 -0.049 0.000 1.524 59 H HN 0.355 nan 8.280 nan 0.000 0.537 60 K N 1.199 121.221 120.400 -0.631 0.000 2.442 60 K HA -0.156 4.167 4.320 0.006 0.000 0.200 60 K C 0.866 177.057 176.600 -0.682 0.000 1.045 60 K CA 1.506 56.980 56.287 -1.354 0.000 0.937 60 K CB 0.187 32.054 32.500 -1.055 0.000 0.757 60 K HN 0.065 nan 8.250 nan 0.000 0.474 61 E N 0.190 120.185 120.200 -0.343 0.000 2.415 61 E HA 0.098 4.451 4.350 0.006 0.000 0.197 61 E C -0.005 176.532 176.600 -0.104 0.000 1.007 61 E CA -0.016 56.273 56.400 -0.184 0.000 0.890 61 E CB 0.382 30.015 29.700 -0.112 0.000 0.891 61 E HN 0.156 nan 8.360 nan 0.000 0.496 62 R N 0.891 121.328 120.500 -0.106 0.000 2.637 62 R HA 0.135 4.479 4.340 0.006 0.000 0.269 62 R C -1.494 174.787 176.300 -0.031 0.000 1.089 62 R CA -1.726 54.356 56.100 -0.030 0.000 1.177 62 R CB -0.755 29.516 30.300 -0.049 0.000 1.091 62 R HN 0.019 nan 8.270 nan 0.000 0.540 63 P HA -0.105 nan 4.420 nan 0.000 0.217 63 P C 1.187 178.557 177.300 0.117 0.000 1.154 63 P CA 1.271 64.437 63.100 0.110 0.000 0.841 63 P CB -0.135 31.652 31.700 0.145 0.000 0.788 64 F N -1.382 118.603 119.950 0.059 0.000 2.641 64 F HA 0.019 4.547 4.527 0.002 0.000 0.298 64 F C 1.968 177.773 175.800 0.009 0.000 1.146 64 F CA -0.221 57.784 58.000 0.008 0.000 1.464 64 F CB -1.858 37.114 39.000 -0.047 0.000 1.101 64 F HN -0.227 nan 8.300 nan 0.000 0.585 65 F N 2.272 121.841 119.950 -0.635 0.000 2.154 65 F HA -0.016 4.513 4.527 0.003 0.000 0.301 65 F C 2.315 177.998 175.800 -0.196 0.000 1.087 65 F CA 1.685 59.400 58.000 -0.475 0.000 1.274 65 F CB -0.863 37.939 39.000 -0.330 0.000 1.009 65 F HN 0.072 nan 8.300 nan 0.000 0.485 66 G N -0.532 108.215 108.800 -0.089 0.000 2.422 66 G HA2 -0.171 3.793 3.960 0.006 0.000 0.218 66 G HA3 -0.171 3.793 3.960 0.006 0.000 0.218 66 G C 1.896 176.710 174.900 -0.143 0.000 1.146 66 G CA 0.606 45.631 45.100 -0.124 0.000 0.769 66 G HN 0.616 nan 8.290 nan 0.000 0.547 67 G N 0.741 109.493 108.800 -0.080 0.000 2.422 67 G HA2 -0.082 3.881 3.960 0.006 0.000 0.218 67 G HA3 -0.082 3.881 3.960 0.006 0.000 0.218 67 G C 1.771 176.643 174.900 -0.047 0.000 1.140 67 G CA 0.579 45.663 45.100 -0.026 0.000 0.775 67 G HN 0.423 nan 8.290 nan 0.000 0.545 68 L N 0.259 121.361 121.223 -0.201 0.000 2.027 68 L HA -0.066 4.278 4.340 0.006 0.000 0.206 68 L C 2.979 179.741 176.870 -0.180 0.000 1.074 68 L CA 0.507 55.153 54.840 -0.324 0.000 0.745 68 L CB -0.565 40.931 42.059 -0.938 0.000 0.898 68 L HN 0.077 nan 8.230 nan 0.000 0.433 69 V N -0.784 118.946 119.914 -0.307 0.000 2.343 69 V HA -0.254 3.869 4.120 0.006 0.000 0.247 69 V C 2.585 178.655 176.094 -0.040 0.000 1.051 69 V CA 1.992 64.198 62.300 -0.157 0.000 1.036 69 V CB -0.491 31.120 31.823 -0.353 0.000 0.654 69 V HN 0.371 nan 8.190 nan 0.000 0.451 70 S N -0.059 115.620 115.700 -0.034 0.000 2.356 70 S HA -0.196 4.277 4.470 0.006 0.000 0.223 70 S C 1.818 176.470 174.600 0.087 0.000 1.032 70 S CA 1.895 60.111 58.200 0.026 0.000 1.005 70 S CB -0.492 62.732 63.200 0.040 0.000 0.867 70 S HN 0.563 nan 8.310 nan 0.000 0.449 71 F N 1.841 121.790 119.950 -0.003 0.000 2.102 71 F HA 0.038 4.569 4.527 0.006 0.000 0.298 71 F C 1.939 177.778 175.800 0.066 0.000 1.105 71 F CA 0.766 58.783 58.000 0.029 0.000 1.239 71 F CB -0.507 38.511 39.000 0.029 0.000 0.991 71 F HN 0.121 nan 8.300 nan 0.000 0.474 72 I N -0.008 120.501 120.570 -0.102 0.000 2.756 72 I HA -0.225 3.948 4.170 0.006 0.000 0.262 72 I C 1.722 177.768 176.117 -0.117 0.000 1.225 72 I CA 1.742 62.968 61.300 -0.123 0.000 1.472 72 I CB -0.282 37.831 38.000 0.189 0.000 1.094 72 I HN 0.373 nan 8.210 nan 0.000 0.454 73 T N -3.463 111.039 114.554 -0.086 0.000 3.086 73 T HA 0.076 4.430 4.350 0.006 0.000 0.250 73 T C 1.652 176.301 174.700 -0.085 0.000 1.074 73 T CA 0.392 62.449 62.100 -0.071 0.000 0.988 73 T CB -0.266 68.576 68.868 -0.044 0.000 0.988 73 T HN 0.379 nan 8.240 nan 0.000 0.530 74 S N 0.306 115.927 115.700 -0.133 0.000 2.515 74 S HA 0.472 4.945 4.470 0.006 0.000 0.231 74 S C 1.087 175.632 174.600 -0.092 0.000 0.987 74 S CA 0.090 58.237 58.200 -0.088 0.000 0.936 74 S CB -0.225 62.948 63.200 -0.046 0.000 0.766 74 S HN 0.932 nan 8.310 nan 0.000 0.528 75 G N 0.867 109.591 108.800 -0.127 0.000 2.488 75 G HA2 0.506 4.470 3.960 0.006 0.000 0.301 75 G HA3 0.506 4.470 3.960 0.006 0.000 0.301 75 G C -3.511 171.343 174.900 -0.077 0.000 1.339 75 G CA -1.080 43.969 45.100 -0.085 0.000 0.803 75 G HN 0.051 nan 8.290 nan 0.000 0.482 76 P HA 0.425 nan 4.420 nan 0.000 0.269 76 P C -0.663 176.619 177.300 -0.029 0.000 1.215 76 P CA -0.062 63.022 63.100 -0.028 0.000 0.780 76 P CB 1.674 33.364 31.700 -0.017 0.000 0.898 77 V N 2.386 122.301 119.914 0.002 0.000 2.841 77 V HA 0.226 4.350 4.120 0.006 0.000 0.310 77 V C -0.121 175.980 176.094 0.012 0.000 1.090 77 V CA -0.806 61.498 62.300 0.007 0.000 0.930 77 V CB 2.679 34.547 31.823 0.075 0.000 1.014 77 V HN 0.224 nan 8.190 nan 0.000 0.425 78 V N 3.993 123.893 119.914 -0.022 0.000 2.311 78 V HA 0.688 4.812 4.120 0.006 0.000 0.275 78 V C 0.452 176.500 176.094 -0.076 0.000 1.022 78 V CA -0.427 61.862 62.300 -0.019 0.000 0.830 78 V CB 1.324 33.142 31.823 -0.008 0.000 1.012 78 V HN 0.975 nan 8.190 nan 0.000 0.452 79 A N 7.856 130.655 122.820 -0.034 0.000 2.309 79 A HA 0.967 5.290 4.320 0.006 0.000 0.298 79 A C -0.217 177.434 177.584 0.111 0.000 1.165 79 A CA -0.471 51.521 52.037 -0.076 0.000 0.821 79 A CB 0.789 19.845 19.000 0.093 0.000 1.102 79 A HN 0.968 nan 8.150 nan 0.000 0.500 80 M N 1.134 120.680 119.600 -0.090 0.000 2.569 80 M HA 0.755 5.238 4.480 0.006 0.000 0.279 80 M C -1.982 174.169 176.300 -0.250 0.000 1.253 80 M CA -0.799 54.447 55.300 -0.089 0.000 0.867 80 M CB 1.946 34.447 32.600 -0.165 0.000 1.727 80 M HN 0.220 nan 8.290 nan 0.000 0.467 81 V N 2.186 121.857 119.914 -0.405 0.000 2.531 81 V HA 0.603 4.726 4.120 0.006 0.000 0.301 81 V C -1.401 174.436 176.094 -0.428 0.000 1.034 81 V CA -0.266 61.825 62.300 -0.349 0.000 0.865 81 V CB 1.843 33.403 31.823 -0.440 0.000 0.995 81 V HN 0.745 nan 8.190 nan 0.000 0.424 82 F N 2.492 122.297 119.950 -0.242 0.000 2.492 82 F HA 0.599 5.129 4.527 0.005 0.000 0.327 82 F C 0.320 176.012 175.800 -0.180 0.000 1.079 82 F CA -0.459 57.421 58.000 -0.201 0.000 0.967 82 F CB 1.905 40.733 39.000 -0.286 0.000 1.169 82 F HN 0.453 nan 8.300 nan 0.000 0.472 83 E N 1.220 121.502 120.200 0.135 0.000 2.238 83 E HA 0.725 5.078 4.350 0.006 0.000 0.267 83 E C -0.704 176.033 176.600 0.229 0.000 0.887 83 E CA -0.688 55.764 56.400 0.087 0.000 0.769 83 E CB 2.046 31.777 29.700 0.052 0.000 1.187 83 E HN 0.853 nan 8.360 nan 0.000 0.416 84 G N 2.718 111.628 108.800 0.182 0.000 2.325 84 G HA2 0.040 4.003 3.960 0.006 0.000 0.297 84 G HA3 0.040 4.003 3.960 0.006 0.000 0.297 84 G C -1.538 173.529 174.900 0.279 0.000 1.448 84 G CA -0.996 44.349 45.100 0.408 0.000 0.838 84 G HN 0.461 nan 8.290 nan 0.000 0.579 85 K N 0.174 120.799 120.400 0.375 0.000 2.416 85 K HA 0.432 4.755 4.320 0.006 0.000 0.283 85 K C 1.250 178.020 176.600 0.284 0.000 1.037 85 K CA 0.981 57.422 56.287 0.256 0.000 0.995 85 K CB 0.139 32.827 32.500 0.313 0.000 0.938 85 K HN 2.150 nan 8.250 nan 0.000 0.475 86 G N 3.045 111.935 108.800 0.150 0.000 2.225 86 G HA2 -0.273 3.690 3.960 0.006 0.000 0.267 86 G HA3 -0.273 3.690 3.960 0.006 0.000 0.267 86 G C 0.601 175.552 174.900 0.085 0.000 1.024 86 G CA 0.352 45.524 45.100 0.120 0.000 0.784 86 G HN 0.567 nan 8.290 nan 0.000 0.507 87 V N -0.444 119.440 119.914 -0.049 0.000 2.343 87 V HA -0.202 3.921 4.120 0.006 0.000 0.247 87 V C 2.818 178.751 176.094 -0.268 0.000 1.051 87 V CA 2.780 64.823 62.300 -0.428 0.000 1.036 87 V CB -0.168 31.252 31.823 -0.671 0.000 0.654 87 V HN 0.436 nan 8.190 nan 0.000 0.451 88 V N 0.439 120.277 119.914 -0.127 0.000 2.287 88 V HA -0.258 3.865 4.120 0.006 0.000 0.248 88 V C 2.735 178.816 176.094 -0.022 0.000 1.053 88 V CA 2.377 64.635 62.300 -0.070 0.000 1.027 88 V CB -1.239 30.567 31.823 -0.028 0.000 0.646 88 V HN 0.642 nan 8.190 nan 0.000 0.447 89 A N -1.119 121.707 122.820 0.010 0.000 1.930 89 A HA -0.156 4.167 4.320 0.006 0.000 0.215 89 A C 2.521 180.145 177.584 0.066 0.000 1.176 89 A CA 1.795 53.856 52.037 0.040 0.000 0.632 89 A CB -0.648 18.381 19.000 0.047 0.000 0.819 89 A HN 0.459 nan 8.150 nan 0.000 0.445 90 S N -0.123 115.634 115.700 0.096 0.000 2.368 90 S HA -0.062 4.411 4.470 0.006 0.000 0.225 90 S C 2.174 176.891 174.600 0.195 0.000 1.030 90 S CA 1.587 59.897 58.200 0.183 0.000 0.999 90 S CB -0.438 62.989 63.200 0.379 0.000 0.844 90 S HN 0.785 nan 8.310 nan 0.000 0.459 91 A N 1.881 124.773 122.820 0.120 0.000 1.972 91 A HA -0.042 4.281 4.320 0.006 0.000 0.219 91 A C 2.259 179.934 177.584 0.151 0.000 1.169 91 A CA 1.095 53.239 52.037 0.178 0.000 0.635 91 A CB -0.499 18.445 19.000 -0.094 0.000 0.810 91 A HN 0.572 nan 8.150 nan 0.000 0.446 92 R N -1.194 119.356 120.500 0.083 0.000 2.092 92 R HA -0.063 4.280 4.340 0.006 0.000 0.231 92 R C 2.031 178.378 176.300 0.078 0.000 1.119 92 R CA 1.289 57.435 56.100 0.076 0.000 0.970 92 R CB -0.687 29.648 30.300 0.058 0.000 0.864 92 R HN 0.491 nan 8.270 nan 0.000 0.440 93 L N 0.986 122.255 121.223 0.077 0.000 2.083 93 L HA -0.081 4.262 4.340 0.006 0.000 0.209 93 L C 2.131 179.030 176.870 0.049 0.000 1.083 93 L CA 1.618 56.493 54.840 0.058 0.000 0.752 93 L CB -0.253 41.840 42.059 0.058 0.000 0.899 93 L HN 0.107 nan 8.230 nan 0.000 0.433 94 M N -1.597 118.046 119.600 0.072 0.000 2.319 94 M HA -0.140 4.343 4.480 0.006 0.000 0.265 94 M C 2.086 178.404 176.300 0.030 0.000 1.068 94 M CA 1.478 56.790 55.300 0.021 0.000 1.118 94 M CB -0.171 32.419 32.600 -0.017 0.000 1.395 94 M HN 0.248 nan 8.290 nan 0.000 0.435 95 I N -0.507 120.116 120.570 0.089 0.000 2.277 95 I HA 0.012 4.185 4.170 0.006 0.000 0.243 95 I C 1.366 177.518 176.117 0.058 0.000 1.094 95 I CA 0.912 62.269 61.300 0.094 0.000 1.393 95 I CB -0.235 37.834 38.000 0.116 0.000 1.078 95 I HN 0.469 nan 8.210 nan 0.000 0.417 96 G N 0.225 109.053 108.800 0.046 0.000 2.384 96 G HA2 -0.100 3.864 3.960 0.006 0.000 0.204 96 G HA3 -0.100 3.864 3.960 0.006 0.000 0.204 96 G C -0.547 174.375 174.900 0.036 0.000 1.237 96 G CA -0.372 44.745 45.100 0.029 0.000 1.060 96 G HN 0.392 nan 8.290 nan 0.000 0.514 97 V N -2.806 117.124 119.914 0.027 0.000 3.096 97 V HA 0.823 4.947 4.120 0.006 0.000 0.319 97 V C 1.651 177.764 176.094 0.032 0.000 1.082 97 V CA 0.892 63.209 62.300 0.029 0.000 1.022 97 V CB 0.874 32.707 31.823 0.017 0.000 1.103 97 V HN 1.351 nan 8.190 nan 0.000 0.455 98 T N 0.984 115.556 114.554 0.031 0.000 2.699 98 T HA -0.204 4.150 4.350 0.006 0.000 0.268 98 T C 0.957 175.664 174.700 0.012 0.000 1.036 98 T CA 2.371 64.487 62.100 0.027 0.000 1.147 98 T CB -0.571 68.305 68.868 0.014 0.000 0.862 98 T HN 0.874 nan 8.240 nan 0.000 0.446 99 N N 1.543 120.243 118.700 0.001 0.000 2.420 99 N HA 0.093 4.836 4.740 0.006 0.000 0.249 99 N C -2.301 173.209 175.510 0.000 0.000 1.033 99 N CA -1.909 51.136 53.050 -0.007 0.000 0.944 99 N CB 1.732 40.209 38.487 -0.016 0.000 1.113 99 N HN -0.056 nan 8.380 nan 0.000 0.502 100 P HA -0.152 nan 4.420 nan 0.000 0.216 100 P C 1.212 178.509 177.300 -0.005 0.000 1.150 100 P CA 1.016 64.122 63.100 0.009 0.000 0.837 100 P CB 0.273 31.985 31.700 0.021 0.000 0.786 101 L N -1.550 119.668 121.223 -0.009 0.000 2.191 101 L HA -0.126 4.218 4.340 0.006 0.000 0.212 101 L C 2.144 179.004 176.870 -0.016 0.000 1.103 101 L CA 1.375 56.206 54.840 -0.014 0.000 0.769 101 L CB -0.784 41.266 42.059 -0.014 0.000 0.908 101 L HN -0.013 nan 8.230 nan 0.000 0.438 102 A N -1.544 121.268 122.820 -0.013 0.000 2.267 102 A HA 0.133 4.456 4.320 0.006 0.000 0.213 102 A C 1.139 178.715 177.584 -0.013 0.000 1.192 102 A CA -0.084 51.945 52.037 -0.013 0.000 0.851 102 A CB 0.043 19.037 19.000 -0.010 0.000 0.881 102 A HN 0.224 nan 8.150 nan 0.000 0.494 103 S N 1.057 116.749 115.700 -0.014 0.000 2.549 103 S HA 0.495 4.968 4.470 0.006 0.000 0.279 103 S C 0.553 175.134 174.600 -0.032 0.000 1.321 103 S CA -0.058 58.132 58.200 -0.017 0.000 1.054 103 S CB 0.975 64.168 63.200 -0.011 0.000 0.899 103 S HN 0.649 nan 8.310 nan 0.000 0.497 104 A N 5.024 127.825 122.820 -0.033 0.000 2.425 104 A HA 0.466 4.789 4.320 0.006 0.000 0.249 104 A C -2.428 175.116 177.584 -0.066 0.000 1.084 104 A CA -1.385 50.626 52.037 -0.043 0.000 0.781 104 A CB -0.482 18.498 19.000 -0.034 0.000 1.019 104 A HN 0.480 nan 8.150 nan 0.000 0.490 105 P HA 0.288 nan 4.420 nan 0.000 0.265 105 P C 1.027 178.265 177.300 -0.103 0.000 1.193 105 P CA 1.678 64.716 63.100 -0.103 0.000 0.765 105 P CB 0.750 32.398 31.700 -0.085 0.000 0.823 106 G N 1.490 110.207 108.800 -0.137 0.000 2.307 106 G HA2 -0.187 3.776 3.960 0.006 0.000 0.210 106 G HA3 -0.187 3.776 3.960 0.006 0.000 0.210 106 G C 0.289 175.118 174.900 -0.118 0.000 1.005 106 G CA 0.192 45.221 45.100 -0.118 0.000 0.634 106 G HN 0.780 nan 8.290 nan 0.000 0.496 107 S N 0.262 115.896 115.700 -0.110 0.000 2.672 107 S HA 0.740 5.213 4.470 0.006 0.000 0.276 107 S C 1.564 176.107 174.600 -0.094 0.000 1.207 107 S CA -0.197 57.956 58.200 -0.078 0.000 1.002 107 S CB 1.749 64.924 63.200 -0.041 0.000 0.998 107 S HN 0.321 nan 8.310 nan 0.000 0.542 108 I N 0.912 121.473 120.570 -0.015 0.000 2.127 108 I HA -0.207 3.967 4.170 0.006 0.000 0.241 108 I C 2.831 179.000 176.117 0.087 0.000 1.075 108 I CA 1.425 62.779 61.300 0.089 0.000 1.334 108 I CB -0.373 37.726 38.000 0.165 0.000 1.040 108 I HN 0.680 nan 8.210 nan 0.000 0.405 109 R N 0.691 121.230 120.500 0.064 0.000 2.148 109 R HA -0.044 4.300 4.340 0.006 0.000 0.223 109 R C 2.344 178.637 176.300 -0.012 0.000 1.088 109 R CA 1.206 57.341 56.100 0.059 0.000 0.985 109 R CB -0.595 29.740 30.300 0.059 0.000 0.880 109 R HN 0.462 nan 8.270 nan 0.000 0.451 110 G N 1.197 109.959 108.800 -0.064 0.000 2.421 110 G HA2 -0.207 3.756 3.960 0.006 0.000 0.217 110 G HA3 -0.207 3.756 3.960 0.006 0.000 0.217 110 G C 0.846 175.636 174.900 -0.183 0.000 1.143 110 G CA 0.590 45.631 45.100 -0.099 0.000 0.784 110 G HN 0.183 nan 8.290 nan 0.000 0.541 111 D N -0.282 119.907 120.400 -0.351 0.000 2.213 111 D HA 0.070 4.713 4.640 0.006 0.000 0.205 111 D C 1.293 177.168 176.300 -0.709 0.000 0.961 111 D CA 0.573 54.169 54.000 -0.673 0.000 0.853 111 D CB 0.034 40.121 40.800 -1.188 0.000 0.967 111 D HN 0.398 nan 8.370 nan 0.000 0.496 112 F N -0.421 119.529 119.950 0.001 0.000 2.817 112 F HA 0.371 4.901 4.527 0.005 0.000 0.333 112 F C 1.247 177.052 175.800 0.009 0.000 1.085 112 F CA -0.522 57.482 58.000 0.006 0.000 1.170 112 F CB 0.478 39.485 39.000 0.011 0.000 1.066 112 F HN -0.230 nan 8.300 nan 0.000 0.564 113 G N -0.285 108.597 108.800 0.137 0.000 2.454 113 G HA2 0.541 4.505 3.960 0.006 0.000 0.329 113 G HA3 0.541 4.505 3.960 0.006 0.000 0.329 113 G C -0.161 174.766 174.900 0.044 0.000 1.177 113 G CA -0.298 44.859 45.100 0.095 0.000 0.951 113 G HN -0.124 nan 8.290 nan 0.000 0.485 114 V N -0.246 119.686 119.914 0.031 0.000 3.408 114 V HA 0.205 4.328 4.120 0.006 0.000 0.263 114 V C -0.376 175.716 176.094 -0.004 0.000 1.503 114 V CA 0.444 62.750 62.300 0.010 0.000 1.046 114 V CB 1.118 32.947 31.823 0.010 0.000 0.851 114 V HN 0.630 nan 8.190 nan 0.000 0.435 115 D N -0.880 119.515 120.400 -0.009 0.000 2.505 115 D HA 0.391 5.034 4.640 0.006 0.000 0.249 115 D C 0.854 177.133 176.300 -0.035 0.000 1.082 115 D CA -0.146 53.836 54.000 -0.031 0.000 0.839 115 D CB 2.522 43.292 40.800 -0.049 0.000 1.317 115 D HN -0.171 nan 8.370 nan 0.000 0.497 116 V N 3.322 123.209 119.914 -0.044 0.000 2.324 116 V HA -0.155 3.969 4.120 0.006 0.000 0.250 116 V C 2.216 178.274 176.094 -0.059 0.000 1.060 116 V CA 2.481 64.753 62.300 -0.046 0.000 1.042 116 V CB -0.505 31.276 31.823 -0.068 0.000 0.650 116 V HN 0.783 nan 8.190 nan 0.000 0.450 117 G N -0.630 108.110 108.800 -0.100 0.000 2.534 117 G HA2 -0.108 3.855 3.960 0.006 0.000 0.217 117 G HA3 -0.108 3.855 3.960 0.006 0.000 0.217 117 G C 0.989 175.741 174.900 -0.246 0.000 1.128 117 G CA 0.046 45.047 45.100 -0.163 0.000 0.784 117 G HN 0.365 nan 8.290 nan 0.000 0.542 118 R N 0.891 121.300 120.500 -0.152 0.000 2.681 118 R HA 0.135 4.478 4.340 0.006 0.000 0.277 118 R C -0.197 176.111 176.300 0.014 0.000 1.563 118 R CA -0.391 55.639 56.100 -0.116 0.000 1.673 118 R CB 0.256 30.487 30.300 -0.115 0.000 1.258 118 R HN 0.392 nan 8.270 nan 0.000 0.650 119 N N 1.197 119.934 118.700 0.061 0.000 2.279 119 N HA 0.067 4.810 4.740 0.006 0.000 0.226 119 N C 0.916 176.500 175.510 0.124 0.000 1.126 119 N CA -0.330 52.773 53.050 0.087 0.000 0.846 119 N CB -0.147 38.383 38.487 0.072 0.000 1.050 119 N HN 0.513 nan 8.380 nan 0.000 0.502 120 I N -2.051 118.607 120.570 0.147 0.000 4.381 120 I HA -0.403 3.771 4.170 0.006 0.000 0.070 120 I C 0.415 176.605 176.117 0.123 0.000 0.586 120 I CA 1.772 63.155 61.300 0.139 0.000 1.055 120 I CB -0.910 37.168 38.000 0.131 0.000 0.943 120 I HN 0.370 nan 8.210 nan 0.000 0.171 124 S N 0.539 116.292 115.700 0.087 0.000 2.558 124 S HA 0.191 4.665 4.470 0.006 0.000 0.288 124 S C 1.147 175.791 174.600 0.072 0.000 1.318 124 S CA 0.607 58.873 58.200 0.110 0.000 1.056 124 S CB 1.159 64.425 63.200 0.110 0.000 0.853 124 S HN 0.835 nan 8.310 nan 0.000 0.505 125 D N -0.014 120.431 120.400 0.075 0.000 2.349 125 D HA 0.076 4.720 4.640 0.006 0.000 0.215 125 D C 0.556 176.884 176.300 0.047 0.000 1.016 125 D CA 0.120 54.158 54.000 0.065 0.000 0.870 125 D CB 0.012 40.859 40.800 0.079 0.000 0.917 125 D HN 0.419 nan 8.370 nan 0.000 0.524 126 S N -2.111 113.613 115.700 0.040 0.000 2.611 126 S HA 0.313 4.786 4.470 0.006 0.000 0.268 126 S C 0.518 175.132 174.600 0.024 0.000 1.156 126 S CA -0.496 57.721 58.200 0.029 0.000 0.817 126 S CB 1.228 64.444 63.200 0.027 0.000 1.122 126 S HN -0.198 nan 8.310 nan 0.000 0.466 127 V N 1.295 121.219 119.914 0.017 0.000 2.343 127 V HA -0.101 4.023 4.120 0.006 0.000 0.247 127 V C 2.567 178.670 176.094 0.015 0.000 1.051 127 V CA 2.529 64.836 62.300 0.012 0.000 1.036 127 V CB -1.062 30.766 31.823 0.008 0.000 0.654 127 V HN 0.922 nan 8.190 nan 0.000 0.451 128 E N 0.496 120.704 120.200 0.013 0.000 2.107 128 E HA -0.126 4.228 4.350 0.006 0.000 0.191 128 E C 2.433 179.041 176.600 0.013 0.000 0.982 128 E CA 1.403 57.809 56.400 0.011 0.000 0.809 128 E CB -0.337 29.367 29.700 0.007 0.000 0.756 128 E HN 0.770 nan 8.360 nan 0.000 0.459 129 S N 0.154 115.864 115.700 0.017 0.000 2.387 129 S HA -0.037 4.437 4.470 0.006 0.000 0.226 129 S C 2.238 176.859 174.600 0.035 0.000 1.026 129 S CA 0.792 59.003 58.200 0.018 0.000 0.972 129 S CB -0.321 62.893 63.200 0.023 0.000 0.814 129 S HN 0.258 nan 8.310 nan 0.000 0.477 130 A N 3.220 126.069 122.820 0.048 0.000 1.908 130 A HA -0.148 4.176 4.320 0.006 0.000 0.218 130 A C 2.161 179.778 177.584 0.055 0.000 1.181 130 A CA 1.779 53.858 52.037 0.071 0.000 0.627 130 A CB -0.932 18.098 19.000 0.049 0.000 0.818 130 A HN 0.541 nan 8.150 nan 0.000 0.445 131 N N -0.519 118.200 118.700 0.031 0.000 2.120 131 N HA -0.157 4.586 4.740 0.006 0.000 0.188 131 N C 1.865 177.389 175.510 0.023 0.000 1.024 131 N CA 1.484 54.548 53.050 0.024 0.000 0.852 131 N CB -0.486 38.009 38.487 0.013 0.000 1.003 131 N HN 0.620 nan 8.380 nan 0.000 0.424 132 R N 1.276 121.786 120.500 0.016 0.000 2.066 132 R HA -0.060 4.284 4.340 0.006 0.000 0.232 132 R C 1.734 178.043 176.300 0.016 0.000 1.131 132 R CA 1.345 57.451 56.100 0.010 0.000 0.955 132 R CB 0.013 30.313 30.300 -0.000 0.000 0.851 132 R HN 0.301 nan 8.270 nan 0.000 0.432 133 E N 0.228 120.431 120.200 0.004 0.000 2.077 133 E HA -0.197 4.157 4.350 0.006 0.000 0.193 133 E C 2.068 178.599 176.600 -0.115 0.000 0.989 133 E CA 1.523 57.889 56.400 -0.057 0.000 0.800 133 E CB -0.110 29.497 29.700 -0.156 0.000 0.746 133 E HN 0.398 nan 8.360 nan 0.000 0.452 134 I N 1.021 121.585 120.570 -0.010 0.000 2.179 134 I HA -0.268 3.906 4.170 0.006 0.000 0.242 134 I C 2.470 178.693 176.117 0.177 0.000 1.088 134 I CA 1.037 62.416 61.300 0.131 0.000 1.357 134 I CB -0.261 37.799 38.000 0.101 0.000 1.051 134 I HN 0.092 nan 8.210 nan 0.000 0.409 135 A N 0.170 123.046 122.820 0.094 0.000 2.067 135 A HA -0.116 4.207 4.320 0.006 0.000 0.219 135 A C 2.326 179.946 177.584 0.061 0.000 1.158 135 A CA 1.072 53.156 52.037 0.078 0.000 0.661 135 A CB -0.525 18.498 19.000 0.039 0.000 0.801 135 A HN 0.433 nan 8.150 nan 0.000 0.452 136 L N -2.381 118.874 121.223 0.053 0.000 2.068 136 L HA -0.085 4.258 4.340 0.006 0.000 0.204 136 L C 2.271 179.086 176.870 -0.091 0.000 1.076 136 L CA 1.189 56.013 54.840 -0.026 0.000 0.753 136 L CB -0.185 41.870 42.059 -0.007 0.000 0.910 136 L HN 0.642 nan 8.230 nan 0.000 0.439 137 W N -1.098 120.084 121.300 -0.196 0.000 2.737 137 W HA 0.060 4.723 4.660 0.005 0.000 0.262 137 W C 0.236 176.563 176.519 -0.320 0.000 1.282 137 W CA -0.190 56.995 57.345 -0.268 0.000 1.386 137 W CB 0.109 29.336 29.460 -0.389 0.000 1.099 137 W HN -0.121 nan 8.180 nan 0.000 0.621 138 F N 0.580 120.616 119.950 0.142 0.000 2.551 138 F HA 0.369 4.899 4.527 0.006 0.000 0.316 138 F C 0.386 176.210 175.800 0.040 0.000 1.089 138 F CA -1.557 56.501 58.000 0.096 0.000 0.915 138 F CB 1.257 40.318 39.000 0.101 0.000 1.186 138 F HN -0.539 nan 8.300 nan 0.000 0.456 139 K N 3.118 123.644 120.400 0.210 0.000 2.144 139 K HA 0.264 4.587 4.320 0.006 0.000 0.270 139 K C -2.024 174.659 176.600 0.138 0.000 1.005 139 K CA -1.497 54.863 56.287 0.120 0.000 0.932 139 K CB 0.910 33.454 32.500 0.072 0.000 1.021 139 K HN 0.217 nan 8.250 nan 0.000 0.462 140 P HA -0.187 nan 4.420 nan 0.000 0.217 140 P C 0.204 177.534 177.300 0.050 0.000 1.148 140 P CA 1.314 64.448 63.100 0.057 0.000 0.828 140 P CB 0.237 31.957 31.700 0.033 0.000 0.783 141 E N -0.190 120.042 120.200 0.054 0.000 2.265 141 E HA -0.167 4.187 4.350 0.006 0.000 0.196 141 E C 1.440 178.076 176.600 0.059 0.000 0.996 141 E CA 0.906 57.332 56.400 0.045 0.000 0.832 141 E CB -0.686 29.037 29.700 0.039 0.000 0.756 141 E HN 0.482 nan 8.360 nan 0.000 0.491 142 E N 0.048 120.311 120.200 0.106 0.000 2.489 142 E HA 0.084 4.438 4.350 0.006 0.000 0.193 142 E C -0.169 176.471 176.600 0.066 0.000 1.057 142 E CA 0.024 56.517 56.400 0.155 0.000 0.866 142 E CB 0.224 30.131 29.700 0.345 0.000 0.916 142 E HN 0.210 nan 8.360 nan 0.000 0.500 143 L N 1.353 122.574 121.223 -0.004 0.000 2.334 143 L HA 0.361 4.705 4.340 0.006 0.000 0.276 143 L C -0.119 176.712 176.870 -0.065 0.000 1.014 143 L CA -0.842 53.938 54.840 -0.100 0.000 0.815 143 L CB 1.714 43.697 42.059 -0.126 0.000 1.268 143 L HN -0.055 nan 8.230 nan 0.000 0.428 144 L N 1.782 122.955 121.223 -0.084 0.000 2.453 144 L HA 0.101 4.444 4.340 0.006 0.000 0.272 144 L C 1.303 178.147 176.870 -0.044 0.000 1.182 144 L CA 0.080 54.888 54.840 -0.054 0.000 0.858 144 L CB 1.172 43.197 42.059 -0.057 0.000 1.120 144 L HN 0.854 nan 8.230 nan 0.000 0.474 145 T N -1.511 113.028 114.554 -0.026 0.000 3.033 145 T HA 0.023 4.377 4.350 0.006 0.000 0.248 145 T C 0.413 175.104 174.700 -0.016 0.000 1.040 145 T CA -0.216 61.872 62.100 -0.020 0.000 1.133 145 T CB -0.026 68.835 68.868 -0.012 0.000 0.895 145 T HN 0.535 nan 8.240 nan 0.000 0.465 146 E N 2.207 122.400 120.200 -0.012 0.000 1.993 146 E HA 0.593 4.946 4.350 0.006 0.000 0.271 146 E C -1.199 175.400 176.600 -0.003 0.000 1.008 146 E CA -0.727 55.670 56.400 -0.006 0.000 0.814 146 E CB 1.051 30.750 29.700 -0.002 0.000 1.098 146 E HN 0.144 nan 8.360 nan 0.000 0.407 147 V N 3.879 123.793 119.914 -0.000 0.000 2.398 147 V HA 0.392 4.515 4.120 0.006 0.000 0.286 147 V C -0.305 175.805 176.094 0.027 0.000 1.026 147 V CA -0.776 61.531 62.300 0.012 0.000 0.868 147 V CB 1.569 33.400 31.823 0.013 0.000 0.982 147 V HN 0.465 nan 8.190 nan 0.000 0.443 148 K N 6.060 126.485 120.400 0.042 0.000 2.604 148 K HA 0.523 4.847 4.320 0.006 0.000 0.247 148 K C -2.362 174.288 176.600 0.084 0.000 0.956 148 K CA -1.470 54.850 56.287 0.056 0.000 0.896 148 K CB 2.013 34.537 32.500 0.041 0.000 1.131 148 K HN 0.506 nan 8.250 nan 0.000 0.440 149 P HA 0.212 nan 4.420 nan 0.000 0.279 149 P C -0.274 177.095 177.300 0.115 0.000 1.276 149 P CA -0.667 62.527 63.100 0.157 0.000 0.801 149 P CB 0.722 32.597 31.700 0.292 0.000 1.127 150 N N 1.545 120.290 118.700 0.075 0.000 2.454 150 N HA -0.019 4.724 4.740 0.006 0.000 0.260 150 N C -1.324 174.214 175.510 0.046 0.000 1.218 150 N CA -0.961 52.111 53.050 0.036 0.000 0.904 150 N CB 0.532 39.016 38.487 -0.004 0.000 1.065 150 N HN 0.213 nan 8.380 nan 0.000 0.462 151 P HA -0.036 nan 4.420 nan 0.000 0.234 151 P C 0.054 177.371 177.300 0.028 0.000 1.167 151 P CA 0.810 63.943 63.100 0.056 0.000 0.763 151 P CB 0.374 32.099 31.700 0.042 0.000 0.835 152 N N -0.511 118.185 118.700 -0.007 0.000 2.336 152 N HA 0.128 4.872 4.740 0.006 0.000 0.189 152 N C 1.549 177.006 175.510 -0.087 0.000 1.113 152 N CA 0.175 53.205 53.050 -0.034 0.000 0.858 152 N CB 0.257 38.723 38.487 -0.035 0.000 0.970 152 N HN 0.282 nan 8.380 nan 0.000 0.471 153 L N -0.648 120.494 121.223 -0.135 0.000 2.253 153 L HA 0.117 4.461 4.340 0.006 0.000 0.205 153 L C -0.187 176.383 176.870 -0.500 0.000 1.078 153 L CA 0.705 55.330 54.840 -0.358 0.000 0.805 153 L CB 0.085 41.840 42.059 -0.505 0.000 0.963 153 L HN 0.007 nan 8.230 nan 0.000 0.459 154 Y N -0.091 120.211 120.300 0.003 0.000 2.393 154 Y HA 0.329 4.882 4.550 0.005 0.000 0.341 154 Y C 0.334 176.238 175.900 0.007 0.000 0.988 154 Y CA -1.414 56.691 58.100 0.009 0.000 1.078 154 Y CB 1.337 39.809 38.460 0.019 0.000 1.203 154 Y HN -0.055 nan 8.280 nan 0.000 0.453 155 E N 0.000 120.303 120.200 0.172 0.000 2.725 155 E HA 0.000 4.353 4.350 0.006 0.000 0.291 155 E CA 0.000 56.459 56.400 0.098 0.000 0.976 155 E CB 0.000 29.743 29.700 0.072 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440